methyl 2-acetamido-3-(1-methyltetrazol-5-yl)sulfanylpropanoate

C8H13N5O3S — CID 65441814

IUPACmethyl 2-acetamido-3-(1-methyltetrazol-5-yl)sulfanylpropanoate
SMILESCOC(=O)C(CSc1nnnn1C)NC(C)=O
InChIInChI=1S/C8H13N5O3S/c1-5(14)9-6(7(15)16-3)4-17-8-10-11-12-13(8)2/h6H,4H2,1-3H3,(H,9,14)
InChIKeyVUTFMKMZBHAOGU-UHFFFAOYSA-N
MW259.29 g/mol
LogP-1.02
Rot. Bonds5

About methyl 2-acetamido-3-(1-methyltetrazol-5-yl)sulfanylpropanoate

methyl 2-acetamido-3-(1-methyltetrazol-5-yl)sulfanylpropanoate (PubChem CID 65441814) has the molecular formula C8H13N5O3S and a molecular weight of 259.29 g/mol. Its IUPAC name is methyl 2-acetamido-3-(1-methyltetrazol-5-yl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-(1-methyltetrazol-5-yl)sulfanylpropanoate
PubChem CID65441814
Molecular FormulaC8H13N5O3S
Molecular Weight259.29 g/mol
Exact Mass259.07
IUPAC Namemethyl 2-acetamido-3-(1-methyltetrazol-5-yl)sulfanylpropanoate
SMILESCOC(=O)C(CSc1nnnn1C)NC(C)=O
InChIInChI=1S/C8H13N5O3S/c1-5(14)9-6(7(15)16-3)4-17-8-10-11-12-13(8)2/h6H,4H2,1-3H3,(H,9,14)
InChIKeyVUTFMKMZBHAOGU-UHFFFAOYSA-N
XLogP-1.02
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 5-1.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-(1-methyltetrazol-5-yl)sulfanylpropanoate?
The IUPAC name of methyl 2-acetamido-3-(1-methyltetrazol-5-yl)sulfanylpropanoate (CID 65441814) is methyl 2-acetamido-3-(1-methyltetrazol-5-yl)sulfanylpropanoate.
What is the SMILES notation for methyl 2-acetamido-3-(1-methyltetrazol-5-yl)sulfanylpropanoate?
The canonical SMILES for methyl 2-acetamido-3-(1-methyltetrazol-5-yl)sulfanylpropanoate is COC(=O)C(CSc1nnnn1C)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-(1-methyltetrazol-5-yl)sulfanylpropanoate?
The InChIKey is VUTFMKMZBHAOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O3S/c1-5(14)9-6(7(15)16-3)4-17-8-10-11-12-13(8)2/h6H,4H2,1-3H3,(H,9,14).
What are the key properties of methyl 2-acetamido-3-(1-methyltetrazol-5-yl)sulfanylpropanoate?
methyl 2-acetamido-3-(1-methyltetrazol-5-yl)sulfanylpropanoate has a molecular weight of 259.29 g/mol, XLogP of -1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-(1-methyltetrazol-5-yl)sulfanylpropanoate is sourced from PubChem (CID 65441814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).